From 2ba5df5ce56cfbb14c7b43e2eadc6e843fa5fe8f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Marek=20Ne=C4=8Dada?= Date: Thu, 6 Jul 2017 18:09:06 +0300 Subject: [PATCH] Particle-wise lMax override parsing Former-commit-id: 2eda49e0f8fa0252c633c0e285ddad2de43b945b --- misc/generaldisp.py | 35 +++++++++++++++++++++++++++++------ 1 file changed, 29 insertions(+), 6 deletions(-) diff --git a/misc/generaldisp.py b/misc/generaldisp.py index 81ef23e..79f83b5 100755 --- a/misc/generaldisp.py +++ b/misc/generaldisp.py @@ -52,7 +52,7 @@ parser.add_argument('--bz_corner_factor', action='store', type=float, default=16 parser.add_argument('--bz_corner_twoside', action='store_true', help='Compute also the parts of the densely covered subcell outside the 1. BZ') parser.add_argument('--chunklen', action='store', type=int, default=1000, help='Number of k-points per output file (default 1000)') -parser.add_argument('--lMax', action='store', type=int, help='Override lMax from the TMatrix file') +parser.add_argument('--lMax', action=make_action_sharedlist('lMax', 'particlespec'), nargs=+, help='Override lMax from the TMatrix file') #TODO some more sophisticated x axis definitions parser.add_argument('--gaussian', action='store', type=float, metavar='σ', help='Use a gaussian envelope for weighting the interaction matrix contributions (depending on the distance), measured in unit cell lengths (?) FIxME).') parser.add_argument('--verbose', '-v', action='count', help='Be verbose (about computation times, mostly)') @@ -84,7 +84,9 @@ chunklen = pargs.chunklen #### Nanoparticle position and T-matrix path parsing #### TMatrix_paths = dict() +lMax_overrides = dict() default_TMatrix_path = None +default_lMax_override = None if not any((arg_type == 'particle') in (arg_type, arg_content) for in pargs.particlespec): # no particles positions given: suppose only one per unit cell, in the cell origin positions = {None: (0.0)} @@ -113,15 +115,29 @@ for arg_type, arg_content in pargs.particlespec: default_TMatrix_path = arg_content[0] elif len(arg_content) > 1: # --TMatrix label [label2 [...]] path for label in arg_content[:-1]: - if label in TMatrix_paths: + if label in TMatrix_paths.keys(): warnings.warn('T-matrix path for particle \'%s\' already specified.' 'Overriding with the last value.' % label, SyntaxWarning) TMatrix_paths[label] = arg_content[-1] + elif arg_type == 'lMax': # --lMax option + if len(arg_content) == 1: # --lMax default_lmax_override + if default_lMax_override is not None: + warnings.warn('Default lMax override value already specified. Overriding the last value.', SyntaxWarning) + default_lMax_override = int(arg_content[-1]) + else: + for label in arg_content[:-1]: + if label in lMax_overrides.keys: + warnings.warn('lMax override for particle \'%s\' already specified.' + 'overriding with the last value.' % label, SyntaxWarning) + lMax_overrides[label] = int(arg_content[-1]) else: assert False, 'unknown option type' -# Check the info from positions and TMatrix_paths +# Check the info from positions and TMatrix_paths and lMax_overrides if not set(TMatrix_paths.keys()) <= set(positions.keys()): raise ValueError("T-Matrix path(s) for particle(s) labeled %s was given, but not their positions" % str(set(TMatrix_paths.keys()) - set(positions.keys()))) +if not set(lMax_overrides.keys()) <= set(positions.keys()): + raise ValueError("lMax override(s) for particle(s) labeled %s was given, but not their positions" + %str(set(lMax_overrides.keys()) - set(positions.keys()))) if (set(TMatrix_paths.keys()) != set(positions.keys())) and default_TMatrix_path is None: raise ValueError("Position(s) of particles(s) labeled %s was given without their T-matrix" " and no default T-matrix was specified" @@ -144,14 +160,21 @@ for optype, arg_content in pargs.ops: print(sys.stderr, "ops: ", ops) #DEBUG -#### Collect all the info about the particles / their T-matrices #### +#### Collect all the info about the particles / their T-matrices into one list #### # Enumerate and assign all the _different_ T-matrices (without any intelligent group-theory checking, though) TMatrix_specs = dict((spec, number) for (number, spec) in enumerate(set( - (TMatrix_paths[label], tuple(ops[label])) for label in positions.keys() + (lMax_overrides[label] if label in lMax_overrides.keys() else None, + TMatrix_paths[label], + tuple(ops[label])) + for label in positions.keys() ))) # particles_specs contains (label, (xpos, ypos), tmspec_index per element) -particles_specs = [(label, positions(label), TMatrix_specs[(TMatrix_paths[label], tuple(ops[label]))]) for label in positions.keys()] +particles_specs = [(label, positions(label), + TMatrix_specs[(lMax_overrides[label] if label in lMax_overrides.keys() else None, + TMatrix_paths[label], + tuple(ops[label]))] + ) for label in positions.keys()] # -----------------finished basic CLI parsing (except for op arguments) ------------------ from qpms.timetrack import _time_b, _time_e